Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area

Biophysical Journal
D BemporadJ W Essex

Abstract

Cell membrane permeation is required for most drugs to reach their biological target, and understanding this process is therefore crucial for rational drug design. Recent molecular dynamics simulations have studied the permeation of eight small molecules through a phospholipid bilayer. Unlike experiments, atomistic simulations allow the direct calculation of diffusion and partition coefficients of solutes at different depths inside a lipid membrane. Further analyses of the simulations suggest that solute diffusion is less size-dependent and solute partitioning more size-dependent than was commonly thought.

References

Jun 9, 1978·The Journal of Membrane Biology·J A DixJ M Diamond
Apr 21, 1975·Biochimica Et Biophysica Acta·J M Wolosin, H Ginsburg
Aug 1, 1977·Quarterly Reviews of Biophysics·J Seelig
Jan 1, 1978·The Journal of General Physiology·J M WolosinW D Stein
Jan 1, 1978·Biochemical Pharmacology·M K Jain, L V Wray
Jan 5, 1979·Biochimica Et Biophysica Acta·S A SimonP B Bennett
Aug 1, 1976·The Journal of General Physiology·A Finkelstein
Jul 1, 1992·Biophysical Journal·T X XiangB D Anderson
Jul 1, 1989·The Journal of Membrane Biology·A P ToddR I Macey
Jul 12, 1988·Biochemistry·L R De Young, K A Dill
Jan 1, 1986·The Journal of Membrane Biology·A Walter, J Gutknecht
Mar 14, 1985·Biochimica Et Biophysica Acta·Z Bar-On, H Degani
Feb 18, 1972·Science·S J Singer, G L Nicolson
Jan 1, 1974·The Journal of Membrane Biology·Y Katz, J M Diamond
Jan 1, 1974·The Journal of Membrane Biology·J M Diamond, Y Katz
Sep 1, 1968·The Journal of General Physiology·R C BeanH Chan
Jan 1, 1984·The Journal of Membrane Biology·A Walter, J Gutknecht
Mar 13, 1980·Biochimica Et Biophysica Acta·S A Simon, J Gutknecht
Dec 15, 1980·The Journal of Membrane Biology·J BrunnerG Semenza
Jul 20, 1981·Biochimica Et Biophysica Acta·R A SmithK W Miller
Dec 7, 1981·Biochimica Et Biophysica Acta·J Gutknecht, A Walter
Apr 1, 1980·The Journal of General Physiology·E Orbach, A Finkelstein
Jun 1, 1994·The Journal of Membrane Biology·T X Xiang, B D Anderson
May 2, 1998·Biochimica Et Biophysica Acta·T X Xiang, B D Anderson
Aug 26, 1998·The Journal of Membrane Biology·T XiangB D Anderson
Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Feb 10, 2000·The Journal of Membrane Biology·T Xiang, B D Anderson
Nov 7, 2000·Biochimica Et Biophysica Acta·J F Nagle, S Tristram-Nagle
Mar 8, 1996·The Journal of Chemical Physics·A Pohorille, M A Wilson
Aug 15, 2002·Chemical Reviews·Lawrence R Pratt, Andrew Pohorille

❮ Previous
Next ❯

Citations

Oct 1, 2013·European Biophysics Journal : EBJ·Irene Wood, Mónica Pickholz
Nov 9, 2007·Journal of Computer-aided Molecular Design·Chakrapani Kalyanaraman, Matthew P Jacobson
Jan 22, 2011·Biochemistry·Yuegao HuangIrina M Russu
May 25, 2012·Journal of Chemical Information and Modeling·Siegfried S F LeungMatthew P Jacobson
Mar 8, 2012·Journal of Medicinal Chemistry·Salma B RafiAdam R Renslo
Feb 8, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Viera LukacovaStefan Balaz
Sep 7, 2007·Proceedings of the National Academy of Sciences of the United States of America·Nathaniel J TraasethGianluigi Veglia
Jun 11, 2009·Proceedings of the National Academy of Sciences of the United States of America·Nathaniel J TraasethGianluigi Veglia
Apr 18, 2006·Journal of Biomolecular Structure & Dynamics·Keren K Griffiths, Irina M Russu
Jan 2, 2008·The Journal of General Physiology·John C MathaiMark L Zeidel
Dec 7, 2010·Journal of the Royal Society, Interface·Mario OrsiJonathan W Essex
Sep 28, 2006·Clinical and Experimental Pharmacology & Physiology·D Peter Tieleman
Aug 23, 2011·PloS One·Manuela MinozziPaolo Carloni
Sep 18, 2007·The Journal of Chemical Physics·Alain Gauthier, Béla Joós
Mar 23, 2005·Proceedings of the National Academy of Sciences of the United States of America·J ZamoonG Veglia
Sep 18, 2007·Journal of Biomedical Optics·Kerstin RamserDag Hanstorp
Apr 26, 2013·The Journal of Physical Chemistry. B·Alexander Kyrychenko, Alexey S Ladokhin
Aug 10, 2006·Annals of Biomedical Engineering·D PinisettyR Devireddy
Oct 31, 2008·Journal of Pharmaceutical Sciences·Haranath K VaddiAudra L Stinchcomb
Nov 26, 2015·Journal of Chemical Theory and Computation·Samuel Genheden
Mar 7, 2009·Chemical Reviews·Stefan Balaz
Mar 27, 2015·Biophysical Journal·Sonya M HansonMark S P Sansom
May 23, 2009·Cryobiology·Ram V Devireddy
May 1, 2012·Journal of Chemical Theory and Computation·Markéta PaloncýováMichal Otyepka
Jan 24, 2008·Biophysical Journal·Justin L MacCallumD Peter Tieleman
Nov 18, 2015·Journal of Chemical Theory and Computation·Samuel Genheden, Jonathan W Essex
Nov 10, 2006·Advanced Drug Delivery Reviews·Tian-Xiang Xiang, Bradley D Anderson
Nov 28, 2006·Biochimica Et Biophysica Acta·Magdalena E SiwkoAlan E Mark
Aug 28, 2014·Chemistry and Physics of Lipids·Günther H PetersPeter Westh
Mar 26, 2013·Biochimica Et Biophysica Acta·Fei LiuKen Chen
Feb 14, 2015·The Journal of Physical Chemistry. B·Bilkiss B Issack, Gilles H Peslherbe
May 13, 2015·The Journal of Physical Chemistry. B·Monika DzieciuchMariusz Kepczynski
Oct 7, 2008·Biophysical Journal·Chee Foong ChewPhilip C Biggin
Jun 24, 2008·Biochimica Et Biophysica Acta·Changfeng Chen, Carl P Tripp
Feb 18, 2010·Biophysical Journal·Mohan Babu Boggara, Ramanan Krishnamoorti
Dec 3, 2005·Biochimica Et Biophysica Acta·D BemporadJ W Essex

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.